CID 195010

113494-35-2

Structural Information

Molecular Formula
C12H12FN5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C12H12FN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
InChIKey
WZOOFTLTBYMEDU-UHFFFAOYSA-N
Compound name
6-ethyl-5-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.0975 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10478 159.0
[M+Na]+ 300.08672 167.7
[M-H]- 276.09022 162.1
[M+NH4]+ 295.13132 170.9
[M+K]+ 316.06066 158.8
[M+H-H2O]+ 260.09476 153.7
[M+HCOO]- 322.09570 182.1
[M+CH3COO]- 336.11135 199.7
[M+Na-2H]- 298.07217 164.6
[M]+ 277.09695 154.6
[M]- 277.09805 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.